Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.52 24 0.0222 0.61 5 14.2 0.28 0 0.8683 4.44 2 8.22 29 0.0224 0.58 8 15.9 0.25 1 0.8662 5.26 3 8.33 28 0.0230 0.72 8 15.4 0.35 0 0.8410 4.90 4 8.59 27 0.0238 0.58 7 15.2 0.24 0 0.9007 4.93 5 8.94 25 0.0222 0.58 6 15.4 0.28 0 0.8821 4.98 6 8.95 21 0.0215 0.59 8 16.0 0.24 0 0.8990 4.32 7 8.97 26 0.0225 0.66 5 15.8 0.24 2 0.8557 5.64 8 8.99 23 0.0226 0.75 5 16.9 0.30 0 0.9211 4.97 9 9.06 23 0.0247 0.88 6 16.3 0.31 1 0.8305 5.00 10 9.08 27 0.0229 0.71 10 16.6 0.29 2 0.9070 6.01 11 9.18 32 0.0246 0.68 6 16.7 0.23 3 1.0570 6.90 12 9.26 34 0.0240 0.63 9 17.5 0.33 2 1.0746 6.12 13 9.28 25 0.0223 0.69 9 16.7 0.31 2 0.9696 5.38 14 9.40 28 0.0238 0.73 6 14.7 0.26 2 0.8626 6.91 15 9.42 28 0.0228 0.61 7 15.6 0.26 0 0.7906 4.14 16 9.69 26 0.0235 0.60 8 16.7 0.45 2 1.1013 8.07 17 9.74 31 0.0232 0.64 6 16.9 0.26 0 0.9110 4.47 18 9.80 24 0.0244 0.92 8 16.0 0.34 1 0.8481 5.16 19 9.86 23 0.0231 0.66 5 14.5 0.30 0 0.8159 4.06 20 9.86 33 0.0250 0.55 6 16.5 0.23 0 1.0099 4.84 Ave 9.11 27 0.0232 0.67 7 16.0 0.29 1 0.9106 5.33 +/- 0.59 3 0.0009 0.10 1 0.9 0.05 1 0.0857 1.00 Min 7.52 21 0.0215 0.55 5 14.2 0.23 0 0.7906 4.06 Max 9.86 34 0.0250 0.92 10 17.5 0.45 3 1.1013 8.07 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 45 - HG LEU 45 3.62 6 0.16 0.40 + ++ +* + peak 686 Upper QD PHE 47 - H GLN 391 5.20 20 0.35 0.40 ++++++++++++++++*+++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 16 0.30 0.37 ++++++* ++++++++ + peak 2041 Upper QE PHE 50 - H LEU 62 5.17 14 0.22 0.33 ++ ++++ + *+++ ++ + peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.35 0.39 +++++++++++*++++++++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 17 0.23 0.31 +++ ++++++ *+++++++ peak 231 Upper QB GLU 53 - QB ALA 61 4.54 15 0.23 0.27 +++ ++++ *++ +++++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 19 0.26 0.36 ++++++++++++*++++ ++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 12 0.19 0.23 + * + ++++ +++++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 20 0.23 0.26 ++++++++*+++++++++++ peak 860 Upper HA ALA 61 - QB GLN 64 3.93 6 0.09 0.26 ++ + ++ * peak 4210 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.28 0.38 +++*++++++++++++++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 7 0.20 0.27 + + + *+ + + peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.57 0.73 +++++++++++++*++++++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 19 0.29 0.46 +++*+ ++++++++++++++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 11 0.18 0.34 + ++ *+ + +++ ++ peak 939 Upper H GLU 67 - H ARG 70 4.80 9 0.16 0.32 ++ *++ ++ ++ peak 195 Upper HA GLU 67 - HD3 ARG 70 5.23 9 0.11 0.36 + +++ + + *++ peak 2591 Upper HA CYS 69 - H ARG 74 5.50 6 0.16 0.39 ++ + *+ + peak 4237 Upper HA CYS 69 - QG1 VAL 388 5.50 11 0.21 0.30 ++* +++ ++ + + + peak 2555 Upper QG ARG 70 - H ARG 74 3.61 8 0.19 0.33 ++++ +*+ + peak 997 Upper HD1 TRP 72 - QD1 LEU 73 4.73 18 0.57 0.92 +++++++++++++ ++*++ peak 226 Upper HZ2 TRP 72 - HG LEU 86 4.50 9 0.17 0.31 + +*++ ++ + + peak 3564 Upper QD1 LEU 73 - H MET 83 5.50 14 0.28 0.52 +++++ ++++*+ ++ + peak 1421 Upper QD2 LEU 73 - HG LEU 387 4.59 8 0.14 0.28 ++ + +* ++ + peak 8184 Upper H GLU 76 - QE MET 83 4.34 8 0.20 0.30 + ++ + +++* peak 1012 Upper HA MET 83 - QE MET 83 4.23 11 0.19 0.32 + +++++ +* +++ peak 8130 Upper H LEU 87 - HG LEU 87 3.44 15 0.26 0.44 + ++ ++ + ++++++*++ peak 1109 Upper QQD LEU 87 - HA ARG 366 4.79 13 0.21 0.28 +++ ++ *+ ++++++ peak 8273 Upper H LEU 96 - HA GLN 101 5.44 6 0.18 0.27 + + ++ + * peak 462 Upper QB GLN 107 - H LEU 118 5.31 6 0.16 0.28 *++ + + + peak 3622 Upper HA LEU 122 - QD1 LEU 122 3.23 14 0.21 0.41 +++ +++++++++ +* peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 7 0.11 0.25 + + + + *+ + VdW HD2 TYR 52 - HD3 PRO 397 2.00 7 0.10 0.23 + +* + ++ + VdW CA LEU 62 - CD2 LEU 62 3.00 18 0.20 0.23 ++++++++++ ++ +++++* VdW SG CYS 69 - C CYS 69 3.10 10 0.16 0.29 + ++++ +++ +* VdW CD1 TRP 72 - C TRP 72 3.10 17 0.26 0.35 ++* +++++++++ +++++ VdW CA LEU 122 - CD2 LEU 122 3.00 16 0.20 0.23 ++ ++*+ +++++ ++++ + VdW SG CYS 369 - C CYS 369 3.10 8 0.15 0.29 + + +++*++ VdW CD1 TRP 372 - C TRP 372 3.10 6 0.19 0.23 + + *+ + + Angle PSI GLN 64 -51.00 -31.00 7 3.43 5.76 + + + ++* + 32 violated distance constraints. 8 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.43 +/- 0.19 A (0.22..0.86 A; 20 structures) Average heavy atom RMSD to mean : 0.91 +/- 0.12 A (0.76..1.19 A; 20 structures)